New basis set for the prediction of the specific rotation in flexible biological molecules

Angelika Baranowska-??czkowska; Krzysztof Z. ??czkowski; Christian Henriksen; Berta Fernández; Marta Kozak; Sylwia Zielińska

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New basis set for the prediction of the specific rotation in flexible biological molecules

机译：新的基础设定了柔性生物分子中的特定旋转的预测

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Using a novel method based on increasingly accurate calculations, we obtain the main conformers of a set of flexible molecules. We then employ the recently developed ORP basis set for calculating the specific rotation of the found set carried out at the TD-DFT level of theory. The results are compared to those obtained with the (d-)aug-cc-pVXZ (X = D, T and Q) basis sets of Dunning et al. The ORP values are in good overall agreement with the aug-cc-pVTZ results making the ORP a good basis set for routine TD-DFT optical rotation calculations of conformationally flexible molecules. The results presented for the investigated chiral azido alcohols are to our knowledge the first estimations of their specific rotations.

机译：使用基于越来越准确的计算的新方法，我们获得一组柔性分子的主塑壳。然后，我们采用最近开发的ORP基础设置，用于计算在TD-DFT级别的理论上执行的发现集的具体旋转。将结果与用（D-）Aug-CC-PVXZ（X = D，T和Q）为基准的饮dΔ等。 ORP值与Aup-CC-PVTZ结果良好的总体协议，使ORP为常规柔性分子的常规TD-DFT光学旋转计算进行了良好的基础。提出了调查的手性Azido醇的结果是我们了解其特定旋转的首次估计。

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《RSC Advances》 |2016年第24期|共6页
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Angelika Baranowska-??czkowska; Krzysztof Z. ??czkowski; Christian Henriksen; Berta Fernández; Marta Kozak; Sylwia Zielińska;
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1. New basis set for the prediction of the specific rotation in flexible biological molecules [J] . Baranowska-Laczkowska Angelika, Laczkowski Krzysztof Z., Henriksen Christian, RSC Advances . 2016,第24期

机译：预测柔性生物分子比旋光的新基础
2. New basis set for the prediction of the specific rotation in flexible biological molecules [J] . Baranowska-Laczkowska Angelika, Laczkowski Krzysztof Z., Henriksen Christian, RSC Advances . 2016,第24期

机译：预测柔性生物分子比旋光的新基础
3. New Basis Set for the Evaluation of Specific Rotation in Flexible Biological Molecules in Solution [J] . Baranowska-Laczkowska Angelika, Laczkowski Krzysztof Z., Henriksen Christian, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2018,第24期

机译：用于评估溶液中柔性生物分子的特定旋转的新基础
4. Chain branching and termination paths in oxidation of n-alkanes: Comprehensive Complete Basis Set-QB3 study on the association of n-pentyl radical with O{sub}2, isomerization and addition of second oxygen molecule [C] . Rubik Asatryan, Joseph W. Bozzelli Technical Meeting of the Eastern States Section of the Combustion Institute . 2007

机译：N-烷烃氧化中的链分支和终止路径：综合完整基础设定QB3对N-戊基与o {} 2，异构化和第二氧分子的添加的研究
5. Ab initio study of cluster molecules relevant to materials science and astrophysics: Development of combined bond-polarization basis sets for the accurate ab initio calculation of dissociation energies. [D] . Martin, Jan M. L. 1991

机译：从头开始研究与材料科学和天体物理学有关的团簇分子：结合键极化基础集的发展，用于精确的从头计算离解能。
6. Theory of single-molecule controlled rotation experiments predictions tests and comparison with stalling experiments in F1-ATPase [O] . Sándor Volkán-Kacsó, Rudolph A. Marcus 2016

机译：单分子控制旋转实验的原理预测测试以及与F1-ATPase中的失速实验的比较
7. Basis set dependence of ab initio geometry predictions for AB4 molecules [O] . Steven R. Ungemach, Henry F. Schaefer 1976

机译：AB Initio几何预测对AB4分子的基础设定依赖性

New basis set for the prediction of the specific rotation in flexible biological molecules

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